Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
Tag: compchem
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for
You can download a beta version of Chemcraft here https://chemcraftprog.com/MacVersion.html Since this is not yet an Apple certified application read the installation instructions. Chemcraft is
Generating conformations is always an issue, once there are multiple rotatable bonds then an exhaustive search becomes computationally intensive. So I always keep an eye
A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research
REINVENT is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks. At
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly
Any interesting meeting from RSC BMCS, Conformational Design has played a key role in the medicinal chemistry of small molecule clinical candidates over the last
Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial
New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar